ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H26ClN3O6 — CID 41137399

IUPACethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O6/c1-3-31-21(29)18-17(12-32-20(28)15-8-10-26(11-9-15)13(2)27)24-22(30)25-19(18)14-4-6-16(23)7-5-14/h4-7,15,19H,3,8-12H2,1-2H3,(H2,24,25,30)/t19-/m0/s1
InChIKeyCCYLQJHHLYKWBB-IBGZPJMESA-N
MW463.92 g/mol
LogP2.31
Rot. Bonds6

About ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41137399) has the molecular formula C22H26ClN3O6 and a molecular weight of 463.92 g/mol. Its IUPAC name is ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41137399
Molecular FormulaC22H26ClN3O6
Molecular Weight463.92 g/mol
Exact Mass463.15
IUPAC Nameethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O6/c1-3-31-21(29)18-17(12-32-20(28)15-8-10-26(11-9-15)13(2)27)24-22(30)25-19(18)14-4-6-16(23)7-5-14/h4-7,15,19H,3,8-12H2,1-2H3,(H2,24,25,30)/t19-/m0/s1
InChIKeyCCYLQJHHLYKWBB-IBGZPJMESA-N
XLogP2.31
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55459463
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41137399) is ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CCYLQJHHLYKWBB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClN3O6/c1-3-31-21(29)18-17(12-32-20(28)15-8-10-26(11-9-15)13(2)27)24-22(30)25-19(18)14-4-6-16(23)7-5-14/h4-7,15,19H,3,8-12H2,1-2H3,(H2,24,25,30)/t19-/m0/s1.
What are the key properties of ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41137399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).